Information card for entry 1555305

Structure parameters

• Formula: C36 H26 N2 O4 S2
• Calculated formula: C36 H26 N2 O4 S2
• SMILES: CC[C@]12C(=C(C#N)C(=C3[C@]1(CC)S(=O)(=O)c1c3ccc(c1)c1ccccc1)C#N)c1ccc(cc1S2(=O)=O)c1ccccc1.CC[C@@]12C(=C(C#N)C(=C3[C@@]1(CC)S(=O)(=O)c1c3ccc(c1)c1ccccc1)C#N)c1ccc(cc1S2(=O)=O)c1ccccc1
• Title of publication: Fluorescent Photochromic Diarylethene That Turns on with Visible Light.
• Authors of publication: Sumi, Takaki; Kaburagi, Tomohiro; Morimoto, Masakazu; Une, Kanako; Sotome, Hikaru; Ito, Syoji; Miyasaka, Hiroshi; Irie, Masahiro
• Journal of publication: Organic letters
• Year of publication: 2015
• Journal volume: 17
• Journal issue: 19
• Pages of publication: 4802 - 4805
• a: 7.8828 ± 0.0002 Å
• b: 13.6596 ± 0.0003 Å
• c: 14.9014 ± 0.0003 Å
• α: 112.825 ± 0.001°
• β: 96.4272 ± 0.0011°
• γ: 96.2488 ± 0.0013°
• Cell volume: 1449.13 ± 0.06 ų
• Cell temperature: 93 ± 2 K
• Ambient diffraction temperature: 93 ± 2 K
• Number of distinct elements: 5
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.0457
• Residual factor for significantly intense reflections: 0.0421
• Weighted residual factors for significantly intense reflections: 0.1177
• Weighted residual factors for all reflections included in the refinement: 0.1215
• Goodness-of-fit parameter for all reflections included in the refinement: 1.037
• Diffraction radiation wavelength: 1.54178 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No